REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3e7z_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.801 175.800 0.002 0.000 0.967 1 F CA 0.000 58.001 58.000 0.001 0.000 1.383 1 F CB 0.000 39.000 39.000 0.001 0.000 1.145 2 V N -0.507 119.536 119.914 0.214 0.000 2.966 2 V HA 0.663 5.469 4.120 1.143 0.000 0.317 2 V C 0.014 176.162 176.094 0.089 0.000 1.070 2 V CA -0.964 61.404 62.300 0.113 0.000 1.008 2 V CB 1.596 33.465 31.823 0.077 0.000 1.070 2 V HN 0.677 nan 8.190 nan 0.000 0.457 3 N N 1.897 120.634 118.700 0.061 0.000 2.482 3 N HA 0.296 5.722 4.740 1.143 0.000 0.260 3 N C -0.518 175.019 175.510 0.045 0.000 1.236 3 N CA -0.112 52.966 53.050 0.048 0.000 0.938 3 N CB 0.691 39.200 38.487 0.036 0.000 1.128 3 N HN 0.719 nan 8.380 nan 0.000 0.448 4 Q N 0.349 120.177 119.800 0.046 0.000 2.423 4 Q HA 0.220 5.246 4.340 1.143 0.000 0.278 4 Q C -1.023 175.044 176.000 0.112 0.000 1.097 4 Q CA -0.469 55.368 55.803 0.056 0.000 0.809 4 Q CB 2.365 31.116 28.738 0.022 0.000 1.391 4 Q HN 0.632 nan 8.270 nan 0.000 0.428 5 H N 2.312 121.373 119.070 -0.014 0.000 2.595 5 H HA 0.551 5.811 4.556 1.175 0.000 0.313 5 H C -1.223 174.096 175.328 -0.016 0.000 1.023 5 H CA -0.407 55.634 56.048 -0.011 0.000 1.218 5 H CB 0.379 30.133 29.762 -0.015 0.000 1.403 5 H HN 0.361 nan 8.280 nan 0.000 0.477 6 L N 6.296 127.523 121.223 0.005 0.000 2.404 6 L HA 0.365 5.391 4.340 1.143 0.000 0.272 6 L C -0.853 176.006 176.870 -0.019 0.000 0.980 6 L CA -0.621 54.191 54.840 -0.048 0.000 0.836 6 L CB 1.615 43.684 42.059 0.017 0.000 1.238 6 L HN 0.625 nan 8.230 nan 0.000 0.408 7 C N 1.552 120.826 119.300 -0.043 0.000 2.719 7 C HA 0.898 6.044 4.460 1.143 0.000 0.327 7 C C 1.281 176.318 174.990 0.079 0.000 1.238 7 C CA 0.127 59.157 59.018 0.021 0.000 1.727 7 C CB 1.191 28.914 27.740 -0.028 0.000 2.256 7 C HN 1.086 nan 8.230 nan 0.000 0.489 8 G N 2.181 111.022 108.800 0.069 0.000 2.614 8 G HA2 -0.331 4.315 3.960 1.143 0.000 0.303 8 G HA3 -0.331 4.315 3.960 1.143 0.000 0.303 8 G C 1.224 176.093 174.900 -0.051 0.000 1.270 8 G CA 1.159 46.277 45.100 0.030 0.000 0.988 8 G HN 1.598 nan 8.290 nan 0.000 0.551 9 S N -0.800 114.806 115.700 -0.157 0.000 2.442 9 S HA -0.133 5.023 4.470 1.143 0.000 0.236 9 S C 1.742 176.179 174.600 -0.273 0.000 1.007 9 S CA 1.956 60.001 58.200 -0.257 0.000 0.965 9 S CB -0.475 62.539 63.200 -0.310 0.000 0.773 9 S HN 0.716 nan 8.310 nan 0.000 0.504 10 H N 0.857 119.877 119.070 -0.083 0.000 2.423 10 H HA 0.114 4.643 4.556 -0.045 0.000 0.297 10 H C 2.217 177.495 175.328 -0.083 0.000 1.075 10 H CA 1.164 57.165 56.048 -0.080 0.000 1.342 10 H CB -0.331 29.384 29.762 -0.078 0.000 1.395 10 H HN 0.317 nan 8.280 nan 0.000 0.530 11 L N 0.981 122.222 121.223 0.030 0.000 2.093 11 L HA -0.116 4.910 4.340 1.143 0.000 0.208 11 L C 2.207 179.014 176.870 -0.105 0.000 1.085 11 L CA 1.056 55.893 54.840 -0.006 0.000 0.755 11 L CB -0.511 41.586 42.059 0.063 0.000 0.904 11 L HN 0.052 nan 8.230 nan 0.000 0.435 12 V N -0.004 119.799 119.914 -0.184 0.000 2.453 12 V HA -0.231 4.575 4.120 1.143 0.000 0.247 12 V C 2.466 178.455 176.094 -0.175 0.000 1.048 12 V CA 1.643 63.785 62.300 -0.264 0.000 1.049 12 V CB -0.207 31.406 31.823 -0.350 0.000 0.672 12 V HN 0.441 nan 8.190 nan 0.000 0.457 13 E N 0.153 120.286 120.200 -0.113 0.000 2.106 13 E HA -0.151 4.885 4.350 1.143 0.000 0.192 13 E C 2.213 178.804 176.600 -0.015 0.000 0.984 13 E CA 1.226 57.603 56.400 -0.038 0.000 0.806 13 E CB -0.260 29.418 29.700 -0.037 0.000 0.750 13 E HN 0.573 nan 8.360 nan 0.000 0.458 14 A N 0.405 123.186 122.820 -0.066 0.000 1.902 14 A HA -0.149 4.857 4.320 1.143 0.000 0.217 14 A C 2.133 179.614 177.584 -0.173 0.000 1.181 14 A CA 1.093 53.075 52.037 -0.091 0.000 0.623 14 A CB -0.638 18.316 19.000 -0.077 0.000 0.818 14 A HN 0.291 nan 8.150 nan 0.000 0.443 15 L N -2.054 118.984 121.223 -0.307 0.000 2.083 15 L HA -0.197 4.829 4.340 1.143 0.000 0.209 15 L C 2.563 179.121 176.870 -0.521 0.000 1.083 15 L CA 1.710 56.209 54.840 -0.568 0.000 0.752 15 L CB -0.597 40.784 42.059 -1.130 0.000 0.899 15 L HN 0.616 nan 8.230 nan 0.000 0.433 16 Y N 0.517 120.558 120.300 -0.431 0.000 2.181 16 Y HA -0.249 4.987 4.550 1.144 0.000 0.288 16 Y C 2.256 178.128 175.900 -0.048 0.000 1.146 16 Y CA 1.559 59.616 58.100 -0.073 0.000 1.164 16 Y CB -0.136 38.339 38.460 0.025 0.000 0.982 16 Y HN 0.007 nan 8.280 nan 0.000 0.515 17 L N -0.502 120.655 121.223 -0.110 0.000 2.109 17 L HA -0.147 4.879 4.340 1.143 0.000 0.207 17 L C 2.515 179.266 176.870 -0.199 0.000 1.086 17 L CA 1.274 56.016 54.840 -0.164 0.000 0.760 17 L CB -0.765 41.259 42.059 -0.058 0.000 0.910 17 L HN 0.325 nan 8.230 nan 0.000 0.437 18 V N -4.659 115.146 119.914 -0.182 0.000 2.488 18 V HA -0.168 4.638 4.120 1.143 0.000 0.246 18 V C 2.122 178.148 176.094 -0.114 0.000 1.046 18 V CA 1.251 63.457 62.300 -0.156 0.000 1.053 18 V CB -0.722 31.011 31.823 -0.149 0.000 0.679 18 V HN 0.437 nan 8.190 nan 0.000 0.458 19 C N 0.499 119.734 119.300 -0.108 0.000 2.518 19 C HA 0.565 5.711 4.460 1.143 0.000 0.283 19 C C 2.282 177.243 174.990 -0.049 0.000 1.351 19 C CA 0.406 59.415 59.018 -0.016 0.000 1.745 19 C CB -0.796 27.021 27.740 0.129 0.000 2.107 19 C HN 1.006 nan 8.230 nan 0.000 0.502 20 G N 2.148 110.840 108.800 -0.179 0.000 2.622 20 G HA2 -0.404 4.242 3.960 1.143 0.000 0.307 20 G HA3 -0.404 4.242 3.960 1.143 0.000 0.307 20 G C 0.910 175.749 174.900 -0.102 0.000 1.226 20 G CA 0.903 45.844 45.100 -0.266 0.000 0.997 20 G HN 0.630 nan 8.290 nan 0.000 0.551 21 E N 0.832 120.996 120.200 -0.060 0.000 2.265 21 E HA -0.092 4.944 4.350 1.143 0.000 0.196 21 E C 2.381 178.989 176.600 0.014 0.000 0.996 21 E CA 1.264 57.658 56.400 -0.010 0.000 0.832 21 E CB -0.179 29.517 29.700 -0.007 0.000 0.756 21 E HN 0.625 nan 8.360 nan 0.000 0.491 22 R N 1.049 121.562 120.500 0.023 0.000 2.120 22 R HA 0.013 5.039 4.340 1.143 0.000 0.234 22 R C 1.149 177.492 176.300 0.073 0.000 1.123 22 R CA 0.923 57.052 56.100 0.049 0.000 0.975 22 R CB -0.500 29.834 30.300 0.057 0.000 0.866 22 R HN 0.339 nan 8.270 nan 0.000 0.446 23 G N -0.248 108.609 108.800 0.095 0.000 2.795 23 G HA2 -0.153 4.493 3.960 1.143 0.000 0.664 23 G HA3 -0.153 4.493 3.960 1.143 0.000 0.664 23 G C -0.463 174.572 174.900 0.225 0.000 1.381 23 G CA -0.281 44.866 45.100 0.078 0.000 0.853 23 G HN 0.324 nan 8.290 nan 0.000 0.545 24 F N -2.969 117.029 119.950 0.079 0.000 2.711 24 F HA 0.843 6.057 4.527 1.145 0.000 0.313 24 F C -1.042 174.850 175.800 0.154 0.000 1.141 24 F CA -2.223 55.865 58.000 0.146 0.000 0.941 24 F CB 0.982 40.053 39.000 0.118 0.000 1.349 24 F HN 0.544 nan 8.300 nan 0.000 0.464 25 F N 1.418 121.533 119.950 0.275 0.000 2.469 25 F HA 0.479 5.692 4.527 1.144 0.000 0.332 25 F C -1.076 174.967 175.800 0.405 0.000 1.103 25 F CA -0.886 57.235 58.000 0.201 0.000 0.979 25 F CB 1.734 40.799 39.000 0.108 0.000 1.137 25 F HN 0.578 nan 8.300 nan 0.000 0.463 26 Y N 2.998 123.476 120.300 0.296 0.000 2.388 26 Y HA 0.412 5.652 4.550 1.150 0.000 0.328 26 Y C -0.317 175.694 175.900 0.185 0.000 0.963 26 Y CA -1.083 57.181 58.100 0.272 0.000 1.240 26 Y CB 1.087 39.710 38.460 0.273 0.000 1.118 26 Y HN 0.535 nan 8.280 nan 0.000 0.484 27 T N 5.388 119.799 114.554 -0.239 0.000 3.141 27 T HA 0.544 5.580 4.350 1.143 0.000 0.377 27 T C -2.601 171.927 174.700 -0.288 0.000 1.258 27 T CA -1.508 60.479 62.100 -0.188 0.000 1.263 27 T CB 0.270 69.146 68.868 0.014 0.000 1.066 27 T HN 0.417 nan 8.240 nan 0.000 0.546 28 P HA 0.681 nan 4.420 nan 0.000 0.276 28 P C -0.206 177.021 177.300 -0.122 0.000 1.261 28 P CA -0.497 62.441 63.100 -0.271 0.000 0.800 28 P CB 0.589 32.130 31.700 -0.266 0.000 1.066 29 K N 0.000 120.358 120.400 -0.070 0.000 0.000 29 K HA 0.000 5.006 4.320 1.143 0.000 0.000 29 K CA 0.000 56.267 56.287 -0.034 0.000 0.000 29 K CB 0.000 32.483 32.500 -0.029 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000